2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C12H13F4NO4 — CID 112788216

IUPAC2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1c(CO)cc(F)cc1CO)NCC(F)(F)F
InChIInChI=1S/C12H13F4NO4/c13-9-1-7(3-18)11(8(2-9)4-19)21-5-10(20)17-6-12(14,15)16/h1-2,18-19H,3-6H2,(H,17,20)
InChIKeyXKVUDKUMXSEIIA-UHFFFAOYSA-N
MW311.23 g/mol
LogP0.87
Rot. Bonds6

About 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 112788216) has the molecular formula C12H13F4NO4 and a molecular weight of 311.23 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID112788216
Molecular FormulaC12H13F4NO4
Molecular Weight311.23 g/mol
Exact Mass311.08
IUPAC Name2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1c(CO)cc(F)cc1CO)NCC(F)(F)F
InChIInChI=1S/C12H13F4NO4/c13-9-1-7(3-18)11(8(2-9)4-19)21-5-10(20)17-6-12(14,15)16/h1-2,18-19H,3-6H2,(H,17,20)
InChIKeyXKVUDKUMXSEIIA-UHFFFAOYSA-N
XLogP0.87
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 107698258
N-[2-(4-chlorophenyl)ethyl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]acetamide
CID 112788187
3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
CID 107738457
2-(2,6-dibromophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 47449431
2-(2,6-dibromo-4-formylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 107738387
2-[3-(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 54962208
2-(3,5-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60624693
2-(4-bromo-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 63999855
2-(4-fluoro-2-sulfamoylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 82917421
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]acetamide
CID 112788177
2-(2-fluoro-4-formylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 113338147
2-[2-methoxy-4-(methylaminomethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492602

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 112788216) is 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is O=C(COc1c(CO)cc(F)cc1CO)NCC(F)(F)F.
What is the InChIKey of 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XKVUDKUMXSEIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO4/c13-9-1-7(3-18)11(8(2-9)4-19)21-5-10(20)17-6-12(14,15)16/h1-2,18-19H,3-6H2,(H,17,20).
What are the key properties of 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 311.23 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 112788216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).